On the possibility of electronically excited states in stable amine anions: Dicyanoamine, cyanoethynylamine, and diethynylamine

Q2 Physics and Astronomy

Molecular Astrophysics Pub Date : 2020-06-01 DOI:10.1016/j.molap.2020.100070

Taylor J. Santaloci, Ryan C. Fortenberry

引用次数: 5

Abstract

Of the dicyanomine anion (NCNCN $^{-}$ ), cyanoethynylamine anion (NCNC₂H $^{-}$ ), and diethynylamine anion (HC₂NC₂H $^{-}$ ), only the mixed, C_s NCNC₂H $^{-}$ anion has are large enough dipole moment to support an electronically excited state at 3.0323 eV. This quantum chemical study shows that this value lies 0.0051 eV below the electron binding energy (eBE) and may have correlation to early-onset diffuse interstellar bands. None of these three anions possess further valence excited electronic states beyond the singlet ground states, and triplet excited states are all beyond their respective eBEs.

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稳定胺阴离子:双氰胺、氰乙胺和二乙胺中电子激发态的可能性

在二氰胺阴离子(NCNCN−)、氰乙胺阴离子(NCNC2H−)和二乙胺阴离子(HC2NC2H−)中，只有混合的Cs NCNC2H−具有足够大的偶极矩以支持3.0323 eV的电子激发态。量子化学研究表明，该值比电子结合能(eBE)低0.0051 eV，可能与早发漫射星际能带有关。这三种阴离子在单重态基态之外都没有进一步的价态激发态，而三重态激发态都超出了它们各自的ebe。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Astrophysics ASTRONOMY & ASTROPHYSICS-

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期刊介绍： Molecular Astrophysics is a peer-reviewed journal containing full research articles, selected review articles, and thematic issues. Molecular Astrophysics is a new journal where researchers working in planetary and exoplanetary science, astrochemistry, astrobiology, spectroscopy, physical chemistry and chemical physics can meet and exchange their ideas. Understanding the origin and evolution of interstellar and circumstellar molecules is key to understanding the Universe around us and our place in it and has become a fundamental goal of modern astrophysics. Molecular Astrophysics aims to provide a platform for scientists studying the chemical processes that form and dissociate molecules, and control chemical abundances in the universe, particularly in Solar System objects including planets, moons, and comets, in the atmospheres of exoplanets, as well as in regions of star and planet formation in the interstellar medium of galaxies. Observational studies of the molecular universe are driven by a range of new space missions and large-scale scale observatories opening up. With the Spitzer Space Telescope, the Herschel Space Observatory, the Atacama Large Millimeter/submillimeter Array (ALMA), NASA''s Kepler mission, the Rosetta mission, and more major future facilities such as NASA''s James Webb Space Telescope and various missions to Mars, the journal taps into the expected new insights and the need to bring the various communities together on one platform. The journal aims to cover observational, laboratory as well as computational results in the galactic, extragalactic and intergalactic areas of our universe.